1-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 563484
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H22N6O2/c1-10(2)13-8-16(23(3)22-13)21-17(24)18-9-15-19-12-6-5-11(25-4)7-14(12)20-15/h5-8,10H,9H2,1-4H3,(H,19,20)(H2,18,21,24)
• InChIKey: OAVXTYAAYJWMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-(5-isopropyl-2-methylpyrazol-3-yl)-1-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]urea
• 别名: N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-N'-[(6-methoxy-1H-benzimidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.409289
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7034987
• LogD (pH = 7.4): 1.9157288
• Log P: 1.9193566
• 摩尔折射率: 105.7573 cm^3
• 极化性: 36.78509 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.15
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 5